1-benzylsulfonylazepane

C13H19NO2S — CID 669274

IUPAC1-benzylsulfonylazepane
SMILESO=S(=O)(Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C13H19NO2S/c15-17(16,12-13-8-4-3-5-9-13)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyCRWUIWIYBHVTQV-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.39
Rot. Bonds3

About 1-benzylsulfonylazepane

1-benzylsulfonylazepane (PubChem CID 669274) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-benzylsulfonylazepane.

Molecular Properties

Compound Name1-benzylsulfonylazepane
PubChem CID669274
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-benzylsulfonylazepane
SMILESO=S(=O)(Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C13H19NO2S/c15-17(16,12-13-8-4-3-5-9-13)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyCRWUIWIYBHVTQV-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonylazepane?
The IUPAC name of 1-benzylsulfonylazepane (CID 669274) is 1-benzylsulfonylazepane.
What is the SMILES notation for 1-benzylsulfonylazepane?
The canonical SMILES for 1-benzylsulfonylazepane is O=S(=O)(Cc1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-benzylsulfonylazepane?
The InChIKey is CRWUIWIYBHVTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-17(16,12-13-8-4-3-5-9-13)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 1-benzylsulfonylazepane?
1-benzylsulfonylazepane has a molecular weight of 253.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonylazepane is sourced from PubChem (CID 669274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).